CID 86575933

(2s,4as,6ar,6as,6br,12as,13r,14br)-13-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1h-picene-2-carboxylic acid

Structural Information

Molecular Formula
C30H46O4
SMILES
C[C@]12CC[C@](C[C@H]1C3=C[C@H]([C@@H]4[C@]5(CCC(=O)C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)O)(C)C(=O)O
InChI
InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19-21,23,31H,8-15,17H2,1-7H3,(H,33,34)/t19-,20+,21?,23+,26+,27-,28-,29+,30+/m0/s1
InChIKey
XWTHCVVELKFFHZ-WXSHGWNCSA-N
Compound name
(2S,4aS,6aR,6aS,6bR,12aS,13R,14bR)-13-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.3396 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.34688 212.2
[M+Na]+ 493.32882 218.2
[M-H]- 469.33232 213.4
[M+NH4]+ 488.37342 234.1
[M+K]+ 509.30276 212.6
[M+H-H2O]+ 453.33686 203.3
[M+HCOO]- 515.33780 209.9
[M+CH3COO]- 529.35345 217.2
[M+Na-2H]- 491.31427 212.3
[M]+ 470.33905 205.9
[M]- 470.34015 205.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.